5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-(3-methoxypropyl)-6-methylfuro[2,3-d]pyrimidin-4-one

C23H27FN4O4 — CID 91950213

IUPAC5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-(3-methoxypropyl)-6-methylfuro[2,3-d]pyrimidin-4-one
SMILESCOCCCn1cnc2oc(C)c(C(=O)N3CCN(Cc4ccc(F)cc4)CC3)c2c1=O
InChIInChI=1S/C23H27FN4O4/c1-16-19(20-21(32-16)25-15-28(23(20)30)8-3-13-31-2)22(29)27-11-9-26(10-12-27)14-17-4-6-18(24)7-5-17/h4-7,15H,3,8-14H2,1-2H3
InChIKeyLISOWLRKJCVVJF-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.43
Rot. Bonds7

About 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-(3-methoxypropyl)-6-methylfuro[2,3-d]pyrimidin-4-one

5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-(3-methoxypropyl)-6-methylfuro[2,3-d]pyrimidin-4-one (PubChem CID 91950213) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-(3-methoxypropyl)-6-methylfuro[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-(3-methoxypropyl)-6-methylfuro[2,3-d]pyrimidin-4-one
PubChem CID91950213
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-(3-methoxypropyl)-6-methylfuro[2,3-d]pyrimidin-4-one
SMILESCOCCCn1cnc2oc(C)c(C(=O)N3CCN(Cc4ccc(F)cc4)CC3)c2c1=O
InChIInChI=1S/C23H27FN4O4/c1-16-19(20-21(32-16)25-15-28(23(20)30)8-3-13-31-2)22(29)27-11-9-26(10-12-27)14-17-4-6-18(24)7-5-17/h4-7,15H,3,8-14H2,1-2H3
InChIKeyLISOWLRKJCVVJF-UHFFFAOYSA-N
XLogP2.43
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-benzylpiperazine-1-carbonyl)-3-(3-methoxypropyl)-6-methylfuro[2,3-d]pyrimidin-4-one
CID 91950231
3-(3-methoxypropyl)-6-methyl-5-(piperidine-1-carbonyl)furo[2,3-d]pyrimidin-4-one
CID 91950324
3,6-dimethyl-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one
CID 91949898
3-(2-methoxyethyl)-6-methyl-5-(piperidine-1-carbonyl)furo[2,3-d]pyrimidin-4-one
CID 91950060
ethyl 1-[3-(2-methoxyethyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl]piperidine-4-carboxylate
CID 91950055
N-cycloheptyl-3-(3-methoxypropyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 91950232
3-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 51064538
N-(4-hydroxycyclohexyl)-3-(3-methoxypropyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 100815085
6-methyl-3-prop-2-enyl-5-(4-propylpiperazine-1-carbonyl)furo[2,3-d]pyrimidin-4-one
CID 91950187
5-(4-ethylpiperazine-1-carbonyl)-6-methyl-3-prop-2-enylfuro[2,3-d]pyrimidin-4-one
CID 91950167
3-(3-methoxypropyl)-6-methyl-N-(4-methyl-1,3-thiazol-2-yl)-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 91950301
N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 46300161

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-(3-methoxypropyl)-6-methylfuro[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-(3-methoxypropyl)-6-methylfuro[2,3-d]pyrimidin-4-one (CID 91950213) is 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-(3-methoxypropyl)-6-methylfuro[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-(3-methoxypropyl)-6-methylfuro[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-(3-methoxypropyl)-6-methylfuro[2,3-d]pyrimidin-4-one is COCCCn1cnc2oc(C)c(C(=O)N3CCN(Cc4ccc(F)cc4)CC3)c2c1=O.
What is the InChIKey of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-(3-methoxypropyl)-6-methylfuro[2,3-d]pyrimidin-4-one?
The InChIKey is LISOWLRKJCVVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-16-19(20-21(32-16)25-15-28(23(20)30)8-3-13-31-2)22(29)27-11-9-26(10-12-27)14-17-4-6-18(24)7-5-17/h4-7,15H,3,8-14H2,1-2H3.
What are the key properties of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-(3-methoxypropyl)-6-methylfuro[2,3-d]pyrimidin-4-one?
5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-(3-methoxypropyl)-6-methylfuro[2,3-d]pyrimidin-4-one has a molecular weight of 442.49 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-(3-methoxypropyl)-6-methylfuro[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 91950213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).